CID 3007222

127880-88-0

Structural Information

Molecular Formula
C12H16N6O4
SMILES
C1=C(C2=C(N=CN=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)N)N)C(=O)N
InChI
InChI=1S/C12H16N6O4/c13-7-8(20)5(2-19)22-12(7)18-1-4(10(15)21)6-9(14)16-3-17-11(6)18/h1,3,5,7-8,12,19-20H,2,13H2,(H2,15,21)(H2,14,16,17)/t5-,7+,8-,12-/m1/s1
InChIKey
HYORTPMDTQQBTL-ADVRJHOBSA-N
Compound name
4-amino-7-[(2R,3S,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

308.1233 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13058 167.8
[M+Na]+ 331.11252 176.5
[M-H]- 307.11602 170.6
[M+NH4]+ 326.15712 179.4
[M+K]+ 347.08646 173.7
[M+H-H2O]+ 291.12056 160.2
[M+HCOO]- 353.12150 186.0
[M+CH3COO]- 367.13715 208.8
[M+Na-2H]- 329.09797 167.2
[M]+ 308.12275 165.9
[M]- 308.12385 165.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.